Asperophiobolin I

Details

• Internal ID: 1a474892-b1ba-4c50-a34c-ff89f157d663
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Ophiobolane sesterterpenoids
• IUPAC Name: (1R,3S,7R,8E,11S,12R)-12-[(Z,2S)-4-[(2S)-3,3-dimethyloxiran-2-yl]but-3-en-2-yl]-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde
• SMILES (Canonical): CC1=CC(=O)C2C1CC3(CCC(C3CC=C2C=O)C(C)C=CC4C(O4)(C)C)C
• SMILES (Isomeric): CC1=CC(=O)[C@@H]/2[C@@H]1C[C@]3(CC[C@@H]([C@@H]3C/C=C2/C=O)[C@@H](C)/C=C\[C@H]4C(O4)(C)C)C
• InChI: InChI=1S/C25H34O3/c1-15(6-9-22-24(3,4)28-22)18-10-11-25(5)13-19-16(2)12-21(27)23(19)17(14-26)7-8-20(18)25/h6-7,9,12,14-15,18-20,22-23H,8,10-11,13H2,1-5H3/b9-6-,17-7-/t15-,18+,19+,20-,22-,23-,25+/m0/s1
• InChI Key: HPDVXTMBSBRHFZ-WBBAMFPJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₄O₃
• Molecular Weight: 382.50 g/mol
• Exact Mass: 382.25079494 g/mol
• Topological Polar Surface Area (TPSA): 46.70 Ų
• XlogP: 4.30

Synonyms

• Asperophiobolin I
• BDBM50523072

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1937	Q92769	Histone deacetylase 2	94.82%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.23%	95.56%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	93.18%	85.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.18%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.51%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.04%	97.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.00%	93.40%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.97%	96.61%
CHEMBL1871	P10275	Androgen Receptor	87.15%	96.43%
CHEMBL4072	P07858	Cathepsin B	86.65%	93.67%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.36%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.83%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.74%	96.09%
CHEMBL2581	P07339	Cathepsin D	85.39%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.05%	89.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	84.40%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.13%	90.71%
CHEMBL3837	P07711	Cathepsin L	84.11%	96.61%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.62%	90.08%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.05%	93.56%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	81.65%	85.30%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.61%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145721179
• LOTUS: LTS0162739
• wikiData: Q105126156